3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid

C31H38O6 — CID 71271905

IUPAC3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid
SMILESCOc1ccc(CCC(CC(=O)O)OC(c2ccccc2)(c2ccccc2)C(C)(C)C)c(OC)c1OC
InChIInChI=1S/C31H38O6/c1-30(2,3)31(23-13-9-7-10-14-23,24-15-11-8-12-16-24)37-25(21-27(32)33)19-17-22-18-20-26(34-4)29(36-6)28(22)35-5/h7-16,18,20,25H,17,19,21H2,1-6H3,(H,32,33)
InChIKeyQTBNOSHEFQXRTQ-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.49
Rot. Bonds12

About 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid

3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid (PubChem CID 71271905) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid
PubChem CID71271905
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid
SMILESCOc1ccc(CCC(CC(=O)O)OC(c2ccccc2)(c2ccccc2)C(C)(C)C)c(OC)c1OC
InChIInChI=1S/C31H38O6/c1-30(2,3)31(23-13-9-7-10-14-23,24-15-11-8-12-16-24)37-25(21-27(32)33)19-17-22-18-20-26(34-4)29(36-6)28(22)35-5/h7-16,18,20,25H,17,19,21H2,1-6H3,(H,32,33)
InChIKeyQTBNOSHEFQXRTQ-UHFFFAOYSA-N
XLogP6.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoic acid;ethyl 3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoate
CID 160785231
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]acetic acid
CID 119171700
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
(2S)-2-amino-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propanamide
CID 119303471
2-methyl-2-phenyl-3-[(2,3,4-trimethoxybenzoyl)amino]propanoic acid
CID 120700996
N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55870983
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
N'-benzyl-N'-phenyl-3-(2,3,4-trimethoxyphenyl)propanehydrazide
CID 52694582
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N-(2-amino-2-methylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide;hydrochloride
CID 119630582
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid (CID 71271905) is 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid is COc1ccc(CCC(CC(=O)O)OC(c2ccccc2)(c2ccccc2)C(C)(C)C)c(OC)c1OC.
What is the InChIKey of 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid?
The InChIKey is QTBNOSHEFQXRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O6/c1-30(2,3)31(23-13-9-7-10-14-23,24-15-11-8-12-16-24)37-25(21-27(32)33)19-17-22-18-20-26(34-4)29(36-6)28(22)35-5/h7-16,18,20,25H,17,19,21H2,1-6H3,(H,32,33).
What are the key properties of 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid?
3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid has a molecular weight of 506.64 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,1-diphenylpropoxy)-5-(2,3,4-trimethoxyphenyl)pentanoic acid is sourced from PubChem (CID 71271905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).